GENERAL INFO

Title: Cyphenothrin_RS_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452558
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1285.59271766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8124 -0.0957 -3.9765 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3888 -169.3194 -180.5064 7.0093 7.9408 -10.1266

JOB |

Energies

Energy Value Units
SCF Done: -1285.59271766 Eh
Zero-point correction 0.437644 Eh
Thermal correction to Energy 0.465344 Eh
Thermal correction to Enthalpy 0.466288 Eh
Thermal correction to Gibbs Free Energy 0.377161 Eh
Sum of electronic and zero-point Energies -1285.155073 Eh
Sum of electronic and thermal Energies -1285.127374 Eh
Sum of electronic and thermal Enthalpies -1285.126429 Eh
Sum of electronic and thermal Free Energies -1285.215557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8124 -0.0957 -3.9764 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3888 -169.3194 -180.5064 7.0093 7.9408 -10.1266

JOB |

Energies

Energy Value Units
SCF Done: -1285.59271766 Eh

Energy Value Units
HF -1285.5927177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8124 -0.0957 -3.9765 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3888 -169.3194 -180.5064 7.0093 7.9408 -10.1266

JOB |

Energies

Energy Value Units
SCF Done: -1285.59271766 Eh

Energy Value Units
HF -1285.5927177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8124 -0.0957 -3.9765 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3888 -169.3193 -180.5064 7.0093 7.9408 -10.1266

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1285.68282353 Eh

Energy Value Units
HF -1285.6828235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8938 -0.1884 -4.0023 4.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6294 -169.1276 -180.3322 7.0710 7.7644 -9.9704

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